# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt-pz
_database_code_depnum_ccdc_archive 'CCDC 2333937'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N4 O2 Pt'
_chemical_formula_sum            'C18 H12 N4 O2 Pt'
_chemical_formula_weight         511.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C N O H'
_chemical_oxdiff_usercomment     '150 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.2788(4)
_cell_length_b                   30.2788(4)
_cell_length_c                   9.89540(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7856.7(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.9690
_cell_measurement_theta_min      2.9070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9681
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.791
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 118.00   0.50    9.38    --   46.37 127.00-167.00   60
  2  ω     59.00 118.00   0.50    9.38    --   46.37 143.00   1.00  118
  3  ω     72.00 117.00   0.50    9.38    --   46.37 125.00 150.00   90
  4  ω    101.00 148.00   0.50    9.64    --  108.56  37.00  30.00   94
  5  ω     43.00  69.00   0.50    9.64    --  108.56 -37.00 150.00   52
  6  ω     41.00  66.00   0.50    9.64    --  108.56 -37.00  60.00   50
  7  ω     38.00  97.00   0.50    9.64    --  108.56 -98.00   9.00  118
  8  ω     45.00 106.00   0.50    9.64    --  108.56-127.00 116.00  122
  9  ω     35.00  69.00   0.50    9.64    --  108.56 -37.00 -90.00   68
 10  ω     38.00 123.00   0.50    9.64    --  108.56 -57.00-120.00  170
 11  ω   -102.00 -77.00   0.50    9.38    --  -46.37-125.00 -90.00   50
 12  ω   -138.00 -97.00   0.50    9.64    --  -84.50 -98.00   9.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169823000
_diffrn_orient_matrix_UB_12      -0.0247276000
_diffrn_orient_matrix_UB_13      -0.1405038000
_diffrn_orient_matrix_UB_21      -0.0414472000
_diffrn_orient_matrix_UB_22      -0.0495582000
_diffrn_orient_matrix_UB_23      0.0663352000
_diffrn_orient_matrix_UB_31      -0.0380291000
_diffrn_orient_matrix_UB_32      0.0196324000
_diffrn_orient_matrix_UB_33      -0.0095175000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3299
_reflns_number_total             3482
_reflns_odcompleteness_completeness 97.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+19.1632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C9(H9), C2(H2A), C16(H16), C12(H12), C3(H3), C10(H10),
 C15(H15), C11(H11), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.34314(2) 0.33316(2) 0.67194(2) 0.02567(7) Uani 1 1 d . . . . .
O1 O 0.27469(9) 0.33634(9) 0.6662(3) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.19132(10) 0.28556(10) 0.6295(3) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.29044(11) 0.25791(11) 0.6836(3) 0.0281(6) Uani 1 1 d . . . . .
N1 N 0.39103(11) 0.40856(11) 0.6645(3) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.46879(11) 0.47518(12) 0.6610(3) 0.0322(6) Uani 1 1 d . . . . .
H2 H 0.502293 0.493418 0.663237 0.039 Uiso 1 1 calc R U . . .
N4 N 0.20813(13) 0.15779(12) 0.6763(3) 0.0357(7) Uani 1 1 d . . . . .
C1 C 0.41055(13) 0.33482(13) 0.6654(4) 0.0284(7) Uani 1 1 d . . . . .
C14 C 0.29632(15) 0.21791(13) 0.7121(4) 0.0326(8) Uani 1 1 d . . . . .
H14 H 0.329109 0.223297 0.735248 0.039 Uiso 1 1 calc R U . . .
C17 C 0.24244(13) 0.24775(13) 0.6585(3) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.34379(14) 0.45724(14) 0.6459(4) 0.0319(8) Uani 1 1 d . . . . .
H9 H 0.310288 0.428625 0.650149 0.038 Uiso 1 1 calc R U . . .
C7 C 0.44038(13) 0.42396(13) 0.6679(3) 0.0287(7) Uani 1 1 d . . . . .
C2 C 0.42122(15) 0.29536(14) 0.6513(4) 0.0344(8) Uani 1 1 d . . . . .
H2A H 0.393728 0.261447 0.641260 0.041 Uiso 1 1 calc R U . . .
C13 C 0.43533(14) 0.49381(14) 0.6495(4) 0.0299(7) Uani 1 1 d . . . . .
C6 C 0.45418(14) 0.38471(14) 0.6705(3) 0.0300(7) Uani 1 1 d . . . . .
C16 C 0.20252(14) 0.19823(14) 0.6541(4) 0.0316(8) Uani 1 1 d . . . . .
H16 H 0.169380 0.192570 0.634314 0.038 Uiso 1 1 calc R U . . .
C12 C 0.44367(15) 0.54307(15) 0.6351(4) 0.0377(8) Uani 1 1 d . . . . .
H12 H 0.477153 0.571758 0.632419 0.045 Uiso 1 1 calc R U . . .
C3 C 0.47126(16) 0.30410(16) 0.6515(4) 0.0385(9) Uani 1 1 d . . . . .
H3 H 0.477125 0.276197 0.643038 0.046 Uiso 1 1 calc R U . . .
C18 C 0.23489(13) 0.29320(13) 0.6490(3) 0.0273(7) Uani 1 1 d . . . . .
C10 C 0.35204(15) 0.50658(14) 0.6314(4) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.323645 0.511792 0.625948 0.044 Uiso 1 1 calc R U . . .
C15 C 0.25522(15) 0.16898(14) 0.7082(4) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.260923 0.141653 0.729680 0.044 Uiso 1 1 calc R U . . .
C8 C 0.38623(14) 0.45156(13) 0.6537(3) 0.0279(7) Uani 1 1 d . . . . .
C11 C 0.40128(16) 0.54843(15) 0.6248(4) 0.0391(9) Uani 1 1 d . . . . .
H11 H 0.405682 0.581526 0.612938 0.047 Uiso 1 1 calc R U . . .
C5 C 0.50369(14) 0.39386(15) 0.6709(4) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.531594 0.427758 0.676009 0.042 Uiso 1 1 calc R U . . .
C4 C 0.51208(16) 0.35301(16) 0.6639(4) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.545851 0.358603 0.667676 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.123(2) . ?
Pt1 N3 2.029(3) . ?
Pt1 N1 2.002(3) . ?
Pt1 C1 2.018(3) . ?
O1 C18 1.270(4) . ?
O2 C18 1.235(4) . ?
N3 C14 1.339(5) . ?
N3 C17 1.350(5) . ?
N1 C7 1.325(5) . ?
N1 C8 1.384(4) . ?
N2 H2 0.8800 . ?
N2 C7 1.347(5) . ?
N2 C13 1.389(5) . ?
N4 C16 1.336(5) . ?
N4 C15 1.328(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.426(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C17 C16 1.378(5) . ?
C17 C18 1.507(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(5) . ?
C9 C8 1.381(5) . ?
C7 C6 1.444(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.402(5) . ?
C13 C12 1.390(5) . ?
C13 C8 1.395(5) . ?
C6 C5 1.381(5) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(6) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 O1 79.34(11) . . ?
N1 Pt1 O1 96.56(11) . . ?
N1 Pt1 N3 175.70(12) . . ?
N1 Pt1 C1 79.84(13) . . ?
C1 Pt1 O1 175.13(12) . . ?
C1 Pt1 N3 104.33(13) . . ?
C18 O1 Pt1 113.8(2) . . ?
C14 N3 Pt1 130.0(3) . . ?
C14 N3 C17 116.6(3) . . ?
C17 N3 Pt1 113.5(2) . . ?
C7 N1 Pt1 116.5(2) . . ?
C7 N1 C8 107.5(3) . . ?
C8 N1 Pt1 135.9(2) . . ?
C7 N2 H2 126.4 . . ?
C7 N2 C13 107.2(3) . . ?
C13 N2 H2 126.4 . . ?
C15 N4 C16 114.7(3) . . ?
C2 C1 Pt1 130.4(3) . . ?
C2 C1 C6 115.0(3) . . ?
C6 C1 Pt1 114.5(3) . . ?
N3 C14 H14 119.7 . . ?
N3 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
N3 C17 C16 120.8(3) . . ?
N3 C17 C18 116.2(3) . . ?
C16 C17 C18 122.7(3) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(3) . . ?
N1 C7 N2 111.2(3) . . ?
N1 C7 C6 116.8(3) . . ?
N2 C7 C6 131.9(3) . . ?
C1 C2 H2A 119.0 . . ?
C1 C2 C3 122.0(4) . . ?
C3 C2 H2A 119.0 . . ?
N2 C13 C12 131.8(4) . . ?
N2 C13 C8 106.5(3) . . ?
C12 C13 C8 121.7(3) . . ?
C1 C6 C7 112.0(3) . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 C7 124.5(3) . . ?
N4 C16 C17 123.2(3) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C13 C12 H12 121.5 . . ?
C11 C12 C13 117.0(4) . . ?
C11 C12 H12 121.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
O1 C18 C17 115.6(3) . . ?
O2 C18 O1 126.1(3) . . ?
O2 C18 C17 118.3(3) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
N4 C15 C14 123.9(4) . . ?
N4 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N1 C8 C13 107.4(3) . . ?
C9 C8 N1 131.5(3) . . ?
C9 C8 C13 121.0(3) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C18 O2 -172.8(3) . . . . ?
Pt1 O1 C18 C17 9.4(4) . . . . ?
Pt1 N3 C14 C15 -176.8(3) . . . . ?
Pt1 N3 C17 C16 176.0(3) . . . . ?
Pt1 N3 C17 C18 -9.6(4) . . . . ?
Pt1 N1 C7 N2 179.4(2) . . . . ?
Pt1 N1 C7 C6 2.7(4) . . . . ?
Pt1 N1 C8 C9 1.2(6) . . . . ?
Pt1 N1 C8 C13 -178.0(3) . . . . ?
Pt1 C1 C2 C3 -178.7(3) . . . . ?
Pt1 C1 C6 C7 -4.9(4) . . . . ?
Pt1 C1 C6 C5 178.1(3) . . . . ?
N3 C14 C15 N4 0.4(6) . . . . ?
N3 C17 C16 N4 1.2(6) . . . . ?
N3 C17 C18 O1 -0.2(4) . . . . ?
N3 C17 C18 O2 -178.2(3) . . . . ?
N1 C7 C6 C1 1.5(5) . . . . ?
N1 C7 C6 C5 178.4(3) . . . . ?
N2 C7 C6 C1 -174.4(4) . . . . ?
N2 C7 C6 C5 2.6(6) . . . . ?
N2 C13 C12 C11 179.3(4) . . . . ?
N2 C13 C8 N1 -1.3(4) . . . . ?
N2 C13 C8 C9 179.4(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C6 C5 C4 1.1(6) . . . . ?
C14 N3 C17 C16 -4.1(5) . . . . ?
C14 N3 C17 C18 170.4(3) . . . . ?
C17 N3 C14 C15 3.3(5) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C7 N1 C8 C9 179.7(4) . . . . ?
C7 N1 C8 C13 0.5(4) . . . . ?
C7 N2 C13 C12 -177.9(4) . . . . ?
C7 N2 C13 C8 1.6(4) . . . . ?
C7 C6 C5 C4 -175.5(3) . . . . ?
C2 C1 C6 C7 172.7(3) . . . . ?
C2 C1 C6 C5 -4.3(5) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C13 N2 C7 N1 -1.3(4) . . . . ?
C13 N2 C7 C6 174.7(4) . . . . ?
C13 C12 C11 C10 1.3(6) . . . . ?
C6 C1 C2 C3 4.1(5) . . . . ?
C6 C5 C4 C3 2.4(6) . . . . ?
C16 N4 C15 C14 -3.2(6) . . . . ?
C16 C17 C18 O1 174.2(3) . . . . ?
C16 C17 C18 O2 -3.9(5) . . . . ?
C12 C13 C8 N1 178.2(3) . . . . ?
C12 C13 C8 C9 -1.1(6) . . . . ?
C18 C17 C16 N4 -172.8(3) . . . . ?
C10 C9 C8 N1 -178.1(4) . . . . ?
C10 C9 C8 C13 1.0(5) . . . . ?
C15 N4 C16 C17 2.4(5) . . . . ?
C8 N1 C7 N2 0.5(4) . . . . ?
C8 N1 C7 C6 -176.2(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C8 C13 C12 C11 -0.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.515 501.1 95.9 ?
2 0.333 0.667 -0.630 501.1 95.9 ?
3 0.667 0.333 -0.963 501.1 95.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.818
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt-ox
_database_code_depnum_ccdc_archive 'CCDC 2333939'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 N3 O3 Pt'
_chemical_formula_sum            'C17 H11 N3 O3 Pt'
_chemical_formula_weight         500.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C O N H'
_chemical_oxdiff_usercomment     '150 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.7698(5)
_cell_length_b                   15.2043(3)
_cell_length_c                   5.06530(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1445.54(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3070
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.0850
_cell_measurement_theta_min      3.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.364
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -10 0 0.0086
-1 10 0 0.0101
12 1 0 0.0249
7 8 0 0.0100
-7 -8 0 0.0193

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3268 -9.8134 0.0621 -0.3717 0.8984 0.2338
-1.4646 9.7348 0.3808 0.3560 -0.8611 -0.3631
12.1237 0.7098 -0.2073 0.9128 0.3777 0.1554
7.2892 7.8271 -0.3916 0.9025 -0.4306 -0.0091
-6.9554 -8.0987 -0.1355 -0.8890 0.4239 0.1734

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5136
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.400
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  23.00   0.50    0.83    --  -46.37  20.00 176.00  156
  2  ω    -85.00 -41.00   0.50    0.96    --  -84.50 107.00 -11.00   88
  3  ω     33.00  73.00   0.50    0.96    --  108.56 -20.00   9.00   80
  4  ω     77.00 103.00   0.50    0.96    --  108.56-120.00 165.00   52
  5  ω     38.00  74.00   0.50    0.96    --  108.56-120.00 165.00   72
  6  ω    -27.00  46.00   0.50    0.83    --   46.37 -37.00 -30.00  146
  7  ω   -118.00 -92.00   0.50    0.96    --  -84.50 -20.00   9.00   52
  8  ω     35.00  65.00   0.50    0.96    --  108.56 -37.00  60.00   60
  9  ω     40.00  66.00   0.50    0.96    --  108.56 -37.00-180.00   52
 10  ω     42.00 110.00   0.50    0.96    --  108.56-125.00   0.00  136
 11  ω     34.00  71.00   0.50    0.96    --  108.56 -19.00 -30.00   74
 12  ω     35.00  61.00   0.50    0.96    --  108.56 -37.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0724249000
_diffrn_orient_matrix_UB_12      0.0476377000
_diffrn_orient_matrix_UB_13      -0.0043844000
_diffrn_orient_matrix_UB_21      0.0375713000
_diffrn_orient_matrix_UB_22      -0.0859606000
_diffrn_orient_matrix_UB_23      0.0807864000
_diffrn_orient_matrix_UB_31      0.0092328000
_diffrn_orient_matrix_UB_32      -0.0244356000
_diffrn_orient_matrix_UB_33      -0.2932196000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.765
_reflns_number_gt                2440
_reflns_number_total             2700
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.167
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1113P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(4)
 0.35(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C5(H5), N2(H2), C12(H12), C2(H2A), C9(H9), C15(H15),
 C4(H4), C3(H3), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.63898(2) 0.66617(3) 0.74896(11) 0.0270(2) Uani 1 1 d . . . . .
O3 O 0.5328(5) 0.5052(6) 1.2975(17) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.7877(6) 0.7102(8) 0.742(3) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.5947(6) 0.5405(8) 1.215(3) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.639360 0.533028 1.300718 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4855(6) 0.6376(8) 0.723(3) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.7255(7) 0.8509(8) 0.213(3) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.6640(7) 0.8065(8) 0.303(2) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.6554(7) 0.9275(9) -0.105(3) 0.033(3) Uani 1 1 d . . . . .
H11 H 0.651193 0.969082 -0.244344 0.039 Uiso 1 1 calc R U . . .
N1 N 0.6858(5) 0.7486(8) 0.503(2) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.8605(6) 0.7165(9) 0.810(3) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.891721 0.754001 0.714883 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5129(6) 0.5856(8) 0.949(3) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.7552(7) 0.7621(8) 0.533(2) 0.029(3) Uani 1 1 d . . . . .
C1 C 0.7398(6) 0.6552(8) 0.873(3) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.7803(5) 0.8234(6) 0.368(2) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.824472 0.842619 0.360882 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7232(8) 0.9119(10) 0.013(3) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.764740 0.942255 -0.043436 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7678(7) 0.6038(8) 1.073(3) 0.033(3) Uani 1 1 d . . . . .
H2A H 0.737489 0.563756 1.163520 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5980(7) 0.8206(8) 0.190(2) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.556500 0.790776 0.249155 0.032 Uiso 1 1 calc R U . . .
N3 N 0.5844(6) 0.5862(6) 1.004(2) 0.0279(19) Uani 1 1 d . . . . .
O2 O 0.4212(5) 0.6310(6) 0.662(2) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.4821(7) 0.5343(9) 1.134(3) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.432776 0.521151 1.145949 0.045 Uiso 1 1 calc R U . . .
O1 O 0.5334(4) 0.6820(6) 0.6024(18) 0.0304(18) Uani 1 1 d . . . . .
C4 C 0.8853(8) 0.6672(9) 1.018(3) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.933414 0.672668 1.073411 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8398(9) 0.6095(9) 1.147(3) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.857464 0.573555 1.286000 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5962(7) 0.8826(8) -0.019(3) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.551930 0.893662 -0.104182 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.972(12) . ?
Pt1 C1 2.000(12) . ?
Pt1 N3 2.048(9) . ?
Pt1 O1 2.130(8) . ?
O3 C14 1.346(15) . ?
O3 C15 1.336(17) . ?
C6 C5 1.414(16) . ?
C6 C7 1.455(18) . ?
C6 C1 1.397(19) . ?
C14 H14 0.9500 . ?
C14 N3 1.293(18) . ?
C17 C16 1.483(19) . ?
C17 O2 1.251(16) . ?
C17 O1 1.280(15) . ?
C13 C8 1.412(19) . ?
C13 N2 1.358(18) . ?
C13 C12 1.374(19) . ?
C8 N1 1.404(17) . ?
C8 C9 1.381(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.426(19) . ?
C11 C10 1.375(19) . ?
N1 C7 1.326(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.37(2) . ?
C16 N3 1.369(16) . ?
C16 C15 1.347(18) . ?
C7 N2 1.337(16) . ?
C1 C2 1.385(19) . ?
N2 H2 0.8800 . ?
C12 H12 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.41(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(17) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.39(2) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C1 80.2(5) . . ?
N1 Pt1 N3 176.0(4) . . ?
N1 Pt1 O1 97.1(4) . . ?
C1 Pt1 N3 103.1(5) . . ?
C1 Pt1 O1 177.2(5) . . ?
N3 Pt1 O1 79.7(4) . . ?
C15 O3 C14 106.9(11) . . ?
C5 C6 C7 123.3(13) . . ?
C1 C6 C5 123.1(13) . . ?
C1 C6 C7 113.6(10) . . ?
O3 C14 H14 125.0 . . ?
N3 C14 O3 109.9(11) . . ?
N3 C14 H14 125.0 . . ?
O2 C17 C16 118.9(11) . . ?
O2 C17 O1 126.9(13) . . ?
O1 C17 C16 114.1(11) . . ?
N2 C13 C8 106.6(11) . . ?
N2 C13 C12 131.0(13) . . ?
C12 C13 C8 122.3(13) . . ?
N1 C8 C13 107.2(12) . . ?
C9 C8 C13 121.7(11) . . ?
C9 C8 N1 131.1(12) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(14) . . ?
C8 N1 Pt1 136.4(9) . . ?
C7 N1 Pt1 117.7(8) . . ?
C7 N1 C8 105.6(11) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(13) . . ?
C4 C5 H5 120.7 . . ?
N3 C16 C17 119.4(10) . . ?
C15 C16 C17 134.1(12) . . ?
C15 C16 N3 106.5(12) . . ?
N1 C7 C6 114.2(10) . . ?
N1 C7 N2 112.6(11) . . ?
N2 C7 C6 133.2(11) . . ?
C6 C1 Pt1 114.2(9) . . ?
C2 C1 Pt1 129.5(11) . . ?
C2 C1 C6 116.2(11) . . ?
C13 N2 H2 126.0 . . ?
C7 N2 C13 107.9(11) . . ?
C7 N2 H2 126.0 . . ?
C13 C12 C11 116.8(14) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C1 C2 H2A 119.1 . . ?
C1 C2 C3 121.7(13) . . ?
C3 C2 H2A 119.1 . . ?
C8 C9 H9 122.1 . . ?
C8 C9 C10 115.7(11) . . ?
C10 C9 H9 122.1 . . ?
C14 N3 Pt1 140.1(9) . . ?
C14 N3 C16 108.0(10) . . ?
C16 N3 Pt1 111.6(8) . . ?
O3 C15 C16 108.5(11) . . ?
O3 C15 H15 125.7 . . ?
C16 C15 H15 125.7 . . ?
C17 O1 Pt1 115.2(8) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.9(13) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(14) . . ?
C4 C3 H3 119.8 . . ?
C11 C10 C9 123.1(12) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C7 C6 2.1(13) . . . . ?
Pt1 N1 C7 N2 -175.8(8) . . . . ?
Pt1 C1 C2 C3 -175.0(10) . . . . ?
O3 C14 N3 Pt1 176.2(9) . . . . ?
O3 C14 N3 C16 3.3(15) . . . . ?
C6 C5 C4 C3 3(2) . . . . ?
C6 C7 N2 C13 -179.4(12) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C14 O3 C15 C16 1.4(15) . . . . ?
C17 C16 N3 Pt1 1.5(14) . . . . ?
C17 C16 N3 C14 176.5(12) . . . . ?
C17 C16 C15 O3 -178.2(14) . . . . ?
C13 C8 N1 Pt1 176.6(9) . . . . ?
C13 C8 N1 C7 2.3(12) . . . . ?
C13 C8 C9 C10 -0.3(18) . . . . ?
C8 C13 N2 C7 3.4(13) . . . . ?
C8 C13 C12 C11 -1.2(19) . . . . ?
C8 N1 C7 C6 177.6(10) . . . . ?
C8 N1 C7 N2 -0.2(13) . . . . ?
C8 C9 C10 C11 -0.9(19) . . . . ?
N1 C8 C9 C10 -177.3(12) . . . . ?
N1 C7 N2 C13 -2.0(14) . . . . ?
C5 C6 C7 N1 -178.1(12) . . . . ?
C5 C6 C7 N2 -1(2) . . . . ?
C5 C6 C1 Pt1 175.9(10) . . . . ?
C5 C6 C1 C2 -1.8(19) . . . . ?
C5 C4 C3 C2 -3(2) . . . . ?
C16 C17 O1 Pt1 1.9(15) . . . . ?
C7 C6 C5 C4 177.3(12) . . . . ?
C7 C6 C1 Pt1 -2.4(14) . . . . ?
C7 C6 C1 C2 179.8(11) . . . . ?
C1 C6 C5 C4 -0.9(19) . . . . ?
C1 C6 C7 N1 0.3(15) . . . . ?
C1 C6 C7 N2 177.6(13) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
N2 C13 C8 N1 -3.5(13) . . . . ?
N2 C13 C8 C9 178.9(11) . . . . ?
N2 C13 C12 C11 -178.0(13) . . . . ?
C12 C13 C8 N1 179.0(11) . . . . ?
C12 C13 C8 C9 1.4(19) . . . . ?
C12 C13 N2 C7 -179.5(13) . . . . ?
C12 C11 C10 C9 1(2) . . . . ?
C9 C8 N1 Pt1 -6(2) . . . . ?
C9 C8 N1 C7 179.6(13) . . . . ?
N3 C16 C15 O3 0.6(15) . . . . ?
O2 C17 C16 N3 174.3(12) . . . . ?
O2 C17 C16 C15 -7(2) . . . . ?
O2 C17 O1 Pt1 -174.4(11) . . . . ?
C15 O3 C14 N3 -3.0(15) . . . . ?
C15 C16 N3 Pt1 -177.5(9) . . . . ?
C15 C16 N3 C14 -2.4(14) . . . . ?
O1 C17 C16 N3 -2.3(18) . . . . ?
O1 C17 C16 C15 176.3(15) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.595
_oxdiff_exptl_absorpt_empirical_full_min 0.608
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(4)
2 0.35(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt-Fpy
_database_code_depnum_ccdc_archive 'CCDC 2333938'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 F N3 O2 Pt'
_chemical_formula_sum            'C19 H12 F N3 O2 Pt'
_chemical_formula_weight         528.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         PtC19N3O2FH12
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.5683(10)
_cell_length_b                   30.5683(10)
_cell_length_c                   9.9905(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8084.6(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2780
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.477
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  81.00   0.50  100.13    --   -8.80  37.00  60.00   74
  2  ω    -93.00 -56.00   0.50  100.13    --   -8.80  28.00-180.00   74
  3  ω    -39.00  80.00   0.50  100.13    --   -8.80  28.00-180.00  238
  4  ω    -57.00   2.00   0.50  100.13    --   -8.80  37.00  60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241896000
_diffrn_orient_matrix_UB_12      0.0132603000
_diffrn_orient_matrix_UB_13      -0.0306822000
_diffrn_orient_matrix_UB_21      0.0018817000
_diffrn_orient_matrix_UB_22      -0.0222152000
_diffrn_orient_matrix_UB_23      0.0021222000
_diffrn_orient_matrix_UB_31      -0.0113558000
_diffrn_orient_matrix_UB_32      -0.0070296000
_diffrn_orient_matrix_UB_33      -0.0639315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3702
_reflns_number_total             4582
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.112
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C16(H16), C17(H17), C14(H14), C9(H9), C2(H2A), C3(H3),
 C5(H5), C11(H11), C4(H4), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.65767(2) 0.67733(2) 0.54629(2) 0.02190(7) Uani 1 1 d . . . . .
O1 O 0.72793(10) 0.68031(11) 0.5391(3) 0.0247(7) Uani 1 1 d . . . . .
F1 F 0.53110(10) 0.47747(10) 0.5038(3) 0.0483(8) Uani 1 1 d . . . . .
O2 O 0.76015(11) 0.62895(12) 0.5486(3) 0.0321(7) Uani 1 1 d . . . . .
N3 N 0.63390(12) 0.60258(13) 0.5433(3) 0.0212(7) Uani 1 1 d . . . . .
N1 N 0.68696(14) 0.75206(13) 0.5392(4) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.67808(14) 0.81825(14) 0.5026(4) 0.0294(9) Uani 1 1 d . . . . .
H2 H 0.663702 0.836611 0.488617 0.035 Uiso 1 1 calc R U . . .
C8 C 0.72930(17) 0.83626(17) 0.5130(5) 0.0281(10) Uani 1 1 d . . . . .
C18 C 0.67210(15) 0.59242(16) 0.5569(4) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.59409(16) 0.68108(16) 0.5498(4) 0.0244(9) Uani 1 1 d . . . . .
C19 C 0.72467(16) 0.63724(16) 0.5499(4) 0.0228(9) Uani 1 1 d . . . . .
C12 C 0.78167(17) 0.79900(17) 0.5608(5) 0.0278(10) Uani 1 1 d . . . . .
H12 H 0.785404 0.770603 0.580100 0.033 Uiso 1 1 calc R U . . .
C16 C 0.61600(17) 0.50350(17) 0.5484(5) 0.0326(11) Uani 1 1 d . . . . .
H16 H 0.609189 0.469622 0.553201 0.039 Uiso 1 1 calc R U . . .
C17 C 0.66395(17) 0.54387(16) 0.5628(5) 0.0288(10) Uani 1 1 d . . . . .
H17 H 0.691548 0.538338 0.576856 0.035 Uiso 1 1 calc R U . . .
C7 C 0.65412(17) 0.76821(17) 0.5174(4) 0.0271(10) Uani 1 1 d . . . . .
C6 C 0.60142(17) 0.73036(17) 0.5241(5) 0.0287(10) Uani 1 1 d . . . . .
C15 C 0.57840(16) 0.51485(17) 0.5266(5) 0.0330(11) Uani 1 1 d . . . . .
C14 C 0.58712(16) 0.56324(17) 0.5257(5) 0.0304(10) Uani 1 1 d . . . . .
H14 H 0.559723 0.569145 0.512419 0.036 Uiso 1 1 calc R U . . .
C9 C 0.77055(18) 0.88411(17) 0.5042(5) 0.0354(11) Uani 1 1 d . . . . .
H9 H 0.767004 0.912664 0.485614 0.043 Uiso 1 1 calc R U . . .
C2 C 0.54380(17) 0.64429(19) 0.5768(5) 0.0314(10) Uani 1 1 d . . . . .
H2A H 0.536339 0.611156 0.600476 0.038 Uiso 1 1 calc R U . . .
C13 C 0.73462(17) 0.79403(16) 0.5388(4) 0.0257(9) Uani 1 1 d . . . . .
C3 C 0.50464(18) 0.6549(2) 0.5701(5) 0.0376(12) Uani 1 1 d . . . . .
H3 H 0.471038 0.628766 0.587435 0.045 Uiso 1 1 calc R U . . .
C5 C 0.56222(18) 0.74059(19) 0.5168(5) 0.0345(11) Uani 1 1 d . . . . .
H5 H 0.568864 0.773737 0.496734 0.041 Uiso 1 1 calc R U . . .
C11 C 0.82304(18) 0.84744(17) 0.5533(5) 0.0351(11) Uani 1 1 d . . . . .
H11 H 0.855941 0.852564 0.568790 0.042 Uiso 1 1 calc R U . . .
C4 C 0.51357(19) 0.7023(2) 0.5388(5) 0.0392(12) Uani 1 1 d . . . . .
H4 H 0.486255 0.708702 0.532453 0.047 Uiso 1 1 calc R U . . .
C10 C 0.81710(19) 0.88862(18) 0.5235(5) 0.0395(12) Uani 1 1 d . . . . .
H10 H 0.846353 0.921084 0.516233 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.105(3) . ?
Pt1 N3 2.022(3) . ?
Pt1 N1 1.995(4) . ?
Pt1 C1 2.004(4) . ?
O1 C19 1.274(5) . ?
F1 C15 1.340(5) . ?
O2 C19 1.231(5) . ?
N3 C18 1.357(5) . ?
N3 C14 1.342(5) . ?
N1 C7 1.340(5) . ?
N1 C13 1.378(6) . ?
N2 H2 0.8800 . ?
N2 C8 1.379(6) . ?
N2 C7 1.333(6) . ?
C8 C9 1.376(6) . ?
C8 C13 1.403(6) . ?
C18 C19 1.504(6) . ?
C18 C17 1.378(6) . ?
C1 C6 1.431(6) . ?
C1 C2 1.404(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C12 C11 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C16 C15 1.374(6) . ?
C17 H17 0.9500 . ?
C7 C6 1.440(6) . ?
C6 C5 1.383(6) . ?
C15 C14 1.366(6) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 O1 80.26(12) . . ?
N1 Pt1 O1 94.89(13) . . ?
N1 Pt1 N3 174.45(14) . . ?
N1 Pt1 C1 80.09(17) . . ?
C1 Pt1 O1 174.92(14) . . ?
C1 Pt1 N3 104.72(16) . . ?
C19 O1 Pt1 113.7(3) . . ?
C18 N3 Pt1 113.1(3) . . ?
C14 N3 Pt1 129.4(3) . . ?
C14 N3 C18 117.5(4) . . ?
C7 N1 Pt1 116.0(3) . . ?
C7 N1 C13 107.1(4) . . ?
C13 N1 Pt1 136.6(3) . . ?
C8 N2 H2 125.9 . . ?
C7 N2 H2 125.9 . . ?
C7 N2 C8 108.2(4) . . ?
N2 C8 C13 106.1(4) . . ?
C9 C8 N2 132.4(4) . . ?
C9 C8 C13 121.6(4) . . ?
N3 C18 C19 115.9(3) . . ?
N3 C18 C17 122.6(4) . . ?
C17 C18 C19 121.2(4) . . ?
C6 C1 Pt1 114.3(3) . . ?
C2 C1 Pt1 131.5(3) . . ?
C2 C1 C6 114.2(4) . . ?
O1 C19 C18 116.2(3) . . ?
O2 C19 O1 126.2(4) . . ?
O2 C19 C18 117.6(4) . . ?
C13 C12 H12 121.6 . . ?
C13 C12 C11 116.8(4) . . ?
C11 C12 H12 121.6 . . ?
C17 C16 H16 121.9 . . ?
C17 C16 C15 116.2(4) . . ?
C15 C16 H16 121.9 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
N1 C7 C6 116.1(4) . . ?
N2 C7 N1 111.0(4) . . ?
N2 C7 C6 132.8(4) . . ?
C1 C6 C7 112.2(4) . . ?
C5 C6 C1 123.4(4) . . ?
C5 C6 C7 124.3(4) . . ?
F1 C15 C16 119.6(4) . . ?
F1 C15 C14 117.7(4) . . ?
C14 C15 C16 122.7(4) . . ?
N3 C14 C15 120.9(4) . . ?
N3 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.8(4) . . ?
C10 C9 H9 121.6 . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2A 119.0 . . ?
N1 C13 C8 107.6(4) . . ?
N1 C13 C12 131.1(4) . . ?
C12 C13 C8 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C9 C10 C11 122.5(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C19 O2 179.9(4) . . . . ?
Pt1 O1 C19 C18 3.7(5) . . . . ?
Pt1 N3 C18 C19 -9.2(5) . . . . ?
Pt1 N3 C18 C17 177.4(3) . . . . ?
Pt1 N3 C14 C15 179.9(4) . . . . ?
Pt1 N1 C7 N2 -174.4(3) . . . . ?
Pt1 N1 C7 C6 9.9(5) . . . . ?
Pt1 N1 C13 C8 171.7(3) . . . . ?
Pt1 N1 C13 C12 -9.6(8) . . . . ?
Pt1 C1 C6 C7 -7.2(5) . . . . ?
Pt1 C1 C6 C5 177.4(4) . . . . ?
Pt1 C1 C2 C3 -178.2(4) . . . . ?
F1 C15 C14 N3 -177.7(4) . . . . ?
N3 C18 C19 O1 3.6(6) . . . . ?
N3 C18 C19 O2 -173.0(4) . . . . ?
N3 C18 C17 C16 3.1(7) . . . . ?
N1 C7 C6 C1 -1.7(6) . . . . ?
N1 C7 C6 C5 173.7(4) . . . . ?
N2 C8 C9 C10 178.2(5) . . . . ?
N2 C8 C13 N1 1.7(5) . . . . ?
N2 C8 C13 C12 -177.2(4) . . . . ?
N2 C7 C6 C1 -176.2(5) . . . . ?
N2 C7 C6 C5 -0.8(8) . . . . ?
C8 N2 C7 N1 0.9(5) . . . . ?
C8 N2 C7 C6 175.6(5) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C18 N3 C14 C15 2.4(7) . . . . ?
C1 C6 C5 C4 1.9(7) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C19 C18 C17 C16 -170.0(4) . . . . ?
C12 C11 C10 C9 2.1(8) . . . . ?
C16 C15 C14 N3 1.6(8) . . . . ?
C17 C18 C19 O1 177.1(4) . . . . ?
C17 C18 C19 O2 0.6(7) . . . . ?
C17 C16 C15 F1 176.1(4) . . . . ?
C17 C16 C15 C14 -3.2(8) . . . . ?
C7 N1 C13 C8 -1.2(5) . . . . ?
C7 N1 C13 C12 177.5(5) . . . . ?
C7 N2 C8 C9 179.2(5) . . . . ?
C7 N2 C8 C13 -1.6(5) . . . . ?
C7 C6 C5 C4 -172.9(5) . . . . ?
C6 C1 C2 C3 4.0(7) . . . . ?
C6 C5 C4 C3 1.2(8) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C14 N3 C18 C19 168.7(4) . . . . ?
C14 N3 C18 C17 -4.8(6) . . . . ?
C9 C8 C13 N1 -179.0(4) . . . . ?
C9 C8 C13 C12 2.1(7) . . . . ?
C2 C1 C6 C7 171.0(4) . . . . ?
C2 C1 C6 C5 -4.4(7) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C13 N1 C7 N2 0.2(5) . . . . ?
C13 N1 C7 C6 -175.5(4) . . . . ?
C13 C8 C9 C10 -0.8(7) . . . . ?
C13 C12 C11 C10 -0.7(7) . . . . ?
C11 C12 C13 N1 -179.9(5) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.300 508.0 51.4 ?
2 0.333 0.667 -0.424 508.0 51.4 ?
3 0.667 0.333 -0.757 508.0 51.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.717
